2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole

C9H18ClN3 — CID 87803233

IUPAC2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1C(C)C
InChIInChI=1S/C9H18ClN3/c1-4-5-6-13-9(8(2)3)12(10)7-11-13/h7-9H,4-6H2,1-3H3
InChIKeyJEKWJNXCHSDOQY-UHFFFAOYSA-N
MW203.72 g/mol
LogP2.48
Rot. Bonds4

About 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole

2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole (PubChem CID 87803233) has the molecular formula C9H18ClN3 and a molecular weight of 203.72 g/mol. Its IUPAC name is 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole
PubChem CID87803233
Molecular FormulaC9H18ClN3
Molecular Weight203.72 g/mol
Exact Mass203.12
IUPAC Name2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1C(C)C
InChIInChI=1S/C9H18ClN3/c1-4-5-6-13-9(8(2)3)12(10)7-11-13/h7-9H,4-6H2,1-3H3
InChIKeyJEKWJNXCHSDOQY-UHFFFAOYSA-N
XLogP2.48
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.72
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
CID 87804672
2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 87804341
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627
2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
CID 87805097
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69404445
2-butyl-3-ethyl-4-propan-2-yl-3H-1,2,4-triazole
CID 69387208
4-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-2-propyl-3H-1,2,4-triazole
CID 69381848
2,3-dibutyl-4-(2-methylpropyl)-3H-1,2,4-triazole
CID 69382114
2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 87804789
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole (CID 87803233) is 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole is CCCCN1N=CN(Cl)C1C(C)C.
What is the InChIKey of 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is JEKWJNXCHSDOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN3/c1-4-5-6-13-9(8(2)3)12(10)7-11-13/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole?
2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 203.72 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 87803233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).